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seqtree 0.6.0 — the corrected MJ A-N contact energy

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@mikessh mikessh released this 17 Jul 09:37
· 31 commits to master since this release

Fixed

  • structural scored A–N contacts as if they did not interact, because the source table is
    corrupted there.
    The Miyazawa–Jernigan A–N contact energy was transcribed as 0.00 — the
    generator's comment excused it as a pair the source left unlisted. It is not unlisted. In
    MJ_Keskin_potentials.csv the lower triangle runs A-A, R-A, R-R, [N-A], N-R, …, and
    the N-A slot reads V,1 (mirrored 1,V), where 1 is a mangled residue symbol. The true
    value is 0.15. It is not a stray duplicate of V-N either — the V row separately lists
    N = 0.12.

    Substituting 0.00 for 0.15 understated A's interaction strength and overstated N's
    (q(A) −0.04100 → −0.03350, q(N) +0.04350 → +0.05100). Since structural is rank-1 by
    construction — every cell is a function of the 20 per-residue strengths — this moved the
    strong→weak ordering that the matrix exists to encode, swapping N and P:
    FWCLYMIVHGATNPRSQDEK → FWCLYMIVHGATPNRSQDEK.

    Four cells of the 24×24 grid change: A-W/W-A 6 → 5, and B-C/C-B 4 → 3 (B is
    mean(N, D), so N's shift carries into it). Scores from structural() change for sequences
    containing A, W, or B
    ; all other matrices are untouched. N and P were near-tied, which is why
    a real correction to the ordering moves so few cells.

  • The same comment claimed the source is "near- but not perfectly symmetric". It is perfectly
    symmetric — 0 asymmetric directed pairs across all 400. The symmetrisation in
    structural_grid() is a no-op guard, not a repair, and is now documented as such.